ACCESSION: MSBNK-Waters-WA000667
RECORD_TITLE: Cocaethylene; LC-ESI-Q; MS; POS; 60 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Cocaethylene
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₂₃NO₄
CH$EXACT_MASS: 317.16271
CH$SMILES: CCOC(=O)C(C(OC(=O)c(c3)cccc3)1)C(C2)N(C)C(C2)C1
CH$IUPAC: InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3/t13-,14+,15-,16+/m0/s1
CH$LINK: CAS 529-38-4
CH$LINK: INCHIKEY NMPOSNRHZIWLLL-XUWVNRHRSA-N
CH$LINK: COMPTOX DTXSID20873213

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 12.400 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 60 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-0002-0900000000-4fe713641225f68b710f
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  105 278 278
  106 12 12
  107 16 16
  108 270 270
  109 16 16
  111 27 27
  119 172 172
  120 12 12
  122 133 133
  123 12 12
  132 16 16
  135 8 8
  137 16 16
  139 8 8
  140 24 24
  150 262 262
  151 16 16
  165 16 16
  168 133 133
  169 12 12
  196 999 999
  197 102 102
  198 8 8
  272 12 12
  318 24 24
//